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  1. Third-Parties
  2. MatprojStructure
  3. mp-554279

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-554279
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 5
  • Element list: ['Tl', 'Hg', 'S', 'Cl', 'O']
  • Chemical System: Cl-Hg-O-S-Tl
  • Density: 5.748946535425281
  • Atomic Density: 0.054339027803090335
  • Unit Cell Volume: 772.9251276301156
  • Molar Volume: 11.082533132213149
  • Full Formula: Tl6 Hg4 S6 Cl2 O24
  • Reduced Formula: Tl3Hg2S3ClO12
  • Formula Anonymous: AB2C3D3E12
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -228.29772766
  • Final energy per atom: -5.4356601823809525
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.